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0d2f47ddd46907520a087ec0618734d82ae02d0f
lammps
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tools
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moltemplate
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tutorial-files
History
Andrew Jewett
63b8e86a4b
tried to minimize the differences between my version and the existing version
2025-03-19 13:58:46 -04:00
..
formamide.lt
tried to minimize the differences between my version and the existing version
2025-03-19 13:58:46 -04:00
formamide.xyz
add moltemplate tutorial to HowTo section
2023-11-30 16:41:19 -05:00
model.pdb
add moltemplate tutorial to HowTo section
2023-11-30 16:41:19 -05:00
model.psf
add moltemplate tutorial to HowTo section
2023-11-30 16:41:19 -05:00
PolyNIPAM.lt
Fixed the Moltemplate HowTo docs. (I also added a very simple polymer example.) This needed to be done because the file names and @atom types in the old version of this HowTo are no longer accurate. OPLSAA has changed. Now this HowTo is compatible with the latest version of OPLSAA. More importantly, after this update, the HowTo documentation should never need to be updated again because OPLSAA force field files are named according to the OPLSAA version/date. For example, the "oplsaa.lt" file has been renamed to "oplsaa2024.lt". Future OPLSAA updates will go in other files with different names. So the @atom types in this HowTo example should never need to be updated in the future, regardless what happens with OPLSAA.
2025-03-19 13:36:09 -04:00
sample01.lt
Fixed the Moltemplate HowTo docs. (I also added a very simple polymer example.) This needed to be done because the file names and @atom types in the old version of this HowTo are no longer accurate. OPLSAA has changed. Now this HowTo is compatible with the latest version of OPLSAA. More importantly, after this update, the HowTo documentation should never need to be updated again because OPLSAA force field files are named according to the OPLSAA version/date. For example, the "oplsaa.lt" file has been renamed to "oplsaa2024.lt". Future OPLSAA updates will go in other files with different names. So the @atom types in this HowTo example should never need to be updated in the future, regardless what happens with OPLSAA.
2025-03-19 13:36:09 -04:00
solv_01.lt
tried to minimize the differences between my version and the existing version
2025-03-19 13:58:46 -04:00